MMsINC Database Search


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MMsINC code: MMs00082461

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)Nc1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C18H19N3O2S/c1-21(2)13-9-7-12(8-10-13)19-17(22)11-16-18(23)20-14-5-3-4-6-15(14)24-16/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7229 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.56297	SlogP: 3.1942	Reactive groups: 0

Topological Properties
Globularity: 0.0515994	Sterimol/B1: 2.76071	Sterimol/B2: 4.5328	Sterimol/B3: 4.6207
Sterimol/B4: 5.7942	Sterimol/L: 17.1815

Surface and Volume Properties
Accessible surface: 590.171	Positive charged surface: 382.067	Negative charged surface: 208.104	Volume: 320.625
Hydrophobic surface: 462.079	Hydrophilic surface: 128.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.